Characterization of hydroxylated amorphous silica: a numerical approach

NW Suek and MC Guillaume and JYP Delannoy and F Tielens, ADSORPTION- JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 24, 267-278 (2018).

DOI: 10.1007/s10450-018-9936-3

Hydroxylated amorphous silica nanoparticles were modeled using a combination of computational techniques at different levels of length scales from ngstrom to hundreds of nanometers. Using quantum chemical ab initio methods, force field Monte Carlo methods, reactive force field simulations, and numerical model calculations, including BET theory calculations it was possible to describe and model the physico-chemical properties of hydroxylated amorphous silica. The results are compared with experimental data and found to be in good agreement with the theory, confirming the reliability of the computational method and the silica model structure.

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